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YAE

YAE
Name:	(E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine
Formula:	C14 H21 N2 O7 P S
SMILES:	Oc1c(/C=N/C(CCSCC)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:	InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,12,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)
Definition date:	2023-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine

YAR

YAR
Name:	(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid
Formula:	C14 H21 N2 O7 P S
SMILES:	O=C(O)C(CCSCC)=NC=C1/C(O)=C(C)NC=C1COP(=O)(O)O
InChi:	InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,15,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)/b11-7-,16-12+
Definition date:	2023-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid

YDO

YDO
Name:	5'-deoxy-5'-(ethylsulfamamido)adenosine
Formula:	C12 H19 N7 O5 S
SMILES:	CCNS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C12H19N7O5S/c1-2-17-25(22,23)18-3-6-8(20)9(21)12(24-6)19-5-16-7-10(13)14-4-15-11(7)19/h4-6,8-9,12,17-18,20-21H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
Definition date:	2023-12-01
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5'-deoxy-5'-(ethylsulfamamido)adenosine

V8O

V8O
Name:	5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide
Formula:	C19 H15 N3 O2 S2
SMILES:	Cc1cc(cnc1c2cccc3ncccc23)c4sc(cc4)[S](N)(=O)=O
InChi:	InChI=1S/C19H15N3O2S2/c1-12-10-13(17-7-8-18(25-17)26(20,23)24)11-22-19(12)15-4-2-6-16-14(15)5-3-9-21-16/h2-11H,1H3,(H2,20,23,24)
Definition date:	2023-02-27
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide

YIZ

YIZ
Name:	4-(acetamidomethyl)-N-hydroxybenzamide
Formula:	C10 H12 N2 O3
SMILES:	ONC(=O)c1ccc(CNC(C)=O)cc1
InChi:	InChI=1S/C10H12N2O3/c1-7(13)11-6-8-2-4-9(5-3-8)10(14)12-15/h2-5,15H,6H2,1H3,(H,11,13)(H,12,14)
Definition date:	2023-02-06
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	4-(acetamidomethyl)-N-hydroxybenzamide

YJ5

YJ5
Name:	4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide
Formula:	C17 H26 N2 O3
SMILES:	CCCCC(=O)N(CCCC)Cc1ccc(cc1)C(=O)NO
InChi:	InChI=1S/C17H26N2O3/c1-3-5-7-16(20)19(12-6-4-2)13-14-8-10-15(11-9-14)17(21)18-22/h8-11,22H,3-7,12-13H2,1-2H3,(H,18,21)
Definition date:	2023-02-06
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide

VIZ

VIZ
Name:	2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid
Formula:	C18 H16 N2 O6 S2
SMILES:	ON1C(=CSC1=NC(=O)C[S](=O)(=O)Cc2ccc3ccccc3c2)CC(O)=O
InChi:	InChI=1S/C18H16N2O6S2/c21-16(19-18-20(24)15(9-27-18)8-17(22)23)11-28(25,26)10-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,9,24H,8,10-11H2,(H,22,23)/b19-18-
Definition date:	2023-07-27
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid

VJF

VJF
Name:	2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid
Formula:	C14 H15 N3 O6 S2
SMILES:	ON1C(=CSC1=NC(=O)CCN[S](=O)(=O)c2ccccc2)CC(O)=O
InChi:	InChI=1S/C14H15N3O6S2/c18-12(16-14-17(21)10(9-24-14)8-13(19)20)6-7-15-25(22,23)11-4-2-1-3-5-11/h1-5,9,15,21H,6-8H2,(H,19,20)/b16-14-
Definition date:	2023-07-27
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid

VK6

VK6
Name:	2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid
Formula:	C16 H17 N3 O6 S2
SMILES:	ON1C(=CSC1=NC(=O)[CH]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O
InChi:	InChI=1S/C16H17N3O6S2/c20-14(21)8-12-10-26-16(19(12)23)17-15(22)11-6-7-18(9-11)27(24,25)13-4-2-1-3-5-13/h1-5,10-11,23H,6-9H2,(H,20,21)/b17-16-/t11-/m1/s1
Definition date:	2023-07-27
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid

VQO

VQO
Name:	methanimidate
Formula:	C H2 N O
SMILES:	[O-]C=N
InChi:	InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)/p-1
Definition date:	2023-08-04
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	methanimidate

W2T

W2T
Name:	(3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
Formula:	C26 H24 Cl F N4 O3
SMILES:	Fc1ccc(cc1)C(C)NC(=O)c1cc2c(cc1)NC(=O)C/2=C/c1[NH]c(C)c(NC(=O)CCl)c1C
InChi:	InChI=1S/C26H24ClFN4O3/c1-13-22(29-15(3)24(13)32-23(33)12-27)11-20-19-10-17(6-9-21(19)31-26(20)35)25(34)30-14(2)16-4-7-18(28)8-5-16/h4-11,14,29H,12H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/b20-11-/t14-/m1/s1
Definition date:	2023-09-22
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide

W3F

W3F
Name:	(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
Formula:	C30 H27 F N4 O5
SMILES:	O=C(Nc1c(C)c(/C=C2/c3cc(ccc3NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C)C(O)c1ccco1
InChi:	InChI=1S/C30H27FN4O5/c1-15-24(32-17(3)26(15)35-30(39)27(36)25-5-4-12-40-25)14-22-21-13-19(8-11-23(21)34-29(22)38)28(37)33-16(2)18-6-9-20(31)10-7-18/h4-14,16,27,32,36H,1-3H3,(H,33,37)(H,34,38)(H,35,39)/b22-14-/t16-,27+/m1/s1
Definition date:	2023-09-22
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide

L4F

L4F
Name:	2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
Formula:	C41 H49 N7 O6 S
SMILES:	NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
InChi:	InChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1
Definition date:	2022-11-10
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate

WOK

WOK
Name:	(1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C30 H37 F4 N5 O5 S
SMILES:	FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(F)ccc3s1)C2(C)C)C(C)(C)C
InChi:	InChI=1S/C30H37F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(31)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15-,17-,19-,20-,21-,22+/m0/s1
Synonyms:	Inhibitor TKB-272, hemithioacetal bound form
Definition date:	2023-10-09
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

XB2

XB2
Name:	6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione
Formula:	C15 H19 N3 O2
SMILES:	CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2
InChi:	InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1
Definition date:	2023-10-26
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione

I2G

I2G
Name:	(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid
Formula:	C12 H20 O2
SMILES:	CCCC[CH](C)C=C(C)C=CC(O)=O
InChi:	InChI=1S/C12H20O2/c1-4-5-6-10(2)9-11(3)7-8-12(13)14/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+,11-9+/t10-/m0/s1
Definition date:	2022-05-31
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid

XDF

XDF
Name:	6,8-dimethoxy-2-methylquinolin-4-amine
Formula:	C12 H14 N2 O2
SMILES:	COc1cc(cc2c(N)cc(C)nc12)OC
InChi:	InChI=1S/C12H14N2O2/c1-7-4-10(13)9-5-8(15-2)6-11(16-3)12(9)14-7/h4-6H,1-3H3,(H2,13,14)
Definition date:	2022-11-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	6,8-dimethoxy-2-methylquinolin-4-amine

I5L

I5L
Name:	(2~{Z},4~{Z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal
Formula:	C18 H14 O3
SMILES:	CC(C=O)=CC=Cc1cccc2c1oc3ccc(O)cc23
InChi:	InChI=1S/C18H14O3/c1-12(11-19)4-2-5-13-6-3-7-15-16-10-14(20)8-9-17(16)21-18(13)15/h2-11,20H,1H3/b5-2-,12-4-
Definition date:	2022-06-10
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(2~{Z},4~{Z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal

XHZ

XHZ
Name:	6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde
Formula:	C13 H8 O2
SMILES:	C#Cc1cc2ccc(O)c(C=O)c2cc1
InChi:	InChI=1S/C13H8O2/c1-2-9-3-5-11-10(7-9)4-6-13(15)12(11)8-14/h1,3-8,15H
Definition date:	2023-06-06
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde

XJB

XJB
Name:	3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
Formula:	C23 H26 N4 O5
SMILES:	Nc1nc(c2ccc(OC)cc2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:	InChI=1S/C23H26N4O5/c1-30-17-10-7-16(8-11-17)20-21(22(24)27-23(25)26-20)32-14-4-13-31-18-6-3-2-5-15(18)9-12-19(28)29/h2-3,5-8,10-11H,4,9,12-14H2,1H3,(H,28,29)(H4,24,25,26,27)
Definition date:	2022-11-22
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid

XJN

XJN
Name:	3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
Formula:	C21 H30 N4 O4
SMILES:	Nc1nc(CCCCC)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:	InChI=1S/C21H30N4O4/c1-2-3-4-9-16-19(20(22)25-21(23)24-16)29-14-7-13-28-17-10-6-5-8-15(17)11-12-18(26)27/h5-6,8,10H,2-4,7,9,11-14H2,1H3,(H,26,27)(H4,22,23,24,25)
Definition date:	2022-11-23
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid

XJT

XJT
Name:	3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
Formula:	C23 H23 F3 N4 O4
SMILES:	Nc1nc(c2cc(ccc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:	InChI=1S/C23H23F3N4O4/c24-23(25,26)16-7-3-6-15(13-16)19-20(21(27)30-22(28)29-19)34-12-4-11-33-17-8-2-1-5-14(17)9-10-18(31)32/h1-3,5-8,13H,4,9-12H2,(H,31,32)(H4,27,28,29,30)
Definition date:	2022-11-23
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid

XJZ

XJZ
Name:	3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
Formula:	C23 H23 F3 N4 O4
SMILES:	Nc1nc(c2ccc(cc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:	InChI=1S/C23H23F3N4O4/c24-23(25,26)16-9-6-15(7-10-16)19-20(21(27)30-22(28)29-19)34-13-3-12-33-17-5-2-1-4-14(17)8-11-18(31)32/h1-2,4-7,9-10H,3,8,11-13H2,(H,31,32)(H4,27,28,29,30)
Definition date:	2022-11-23
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid

XK8

XK8
Name:	3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
Formula:	C20 H28 N4 O5
SMILES:	Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:	InChI=1S/C20H28N4O5/c21-19-18(15(7-3-4-11-25)23-20(22)24-19)29-13-5-12-28-16-8-2-1-6-14(16)9-10-17(26)27/h1-2,6,8,25H,3-5,7,9-13H2,(H,26,27)(H4,21,22,23,24)
Definition date:	2022-11-23
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid

XKI

XKI
Name:	3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
Formula:	C23 H23 F3 N4 O4
SMILES:	Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:	InChI=1S/C23H23F3N4O4/c24-23(25,26)16-8-3-2-7-15(16)19-20(21(27)30-22(28)29-19)34-13-5-12-33-17-9-4-1-6-14(17)10-11-18(31)32/h1-4,6-9H,5,10-13H2,(H,31,32)(H4,27,28,29,30)
Definition date:	2022-11-23
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid

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